1-{[1-(1-ethylpiperidin-3-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 517950
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1(C(=O)CCC1)CC1CN(C2CN(CCC2)CC)CCC1
• Canonical SMILES: CCN1CCCC(C1)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C17H31N3O/c1-2-18-9-4-7-16(14-18)19-10-3-6-15(12-19)13-20-11-5-8-17(20)21/h15-16H,2-14H2,1H3
• InChIKey: MSEIUFLSRDEAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1-ethylpiperidin-3-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(1-ethylpiperidin-3-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-[(1'-ethyl-1,3'-bipiperidin-3-yl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9815261
• LogD (pH = 7.4): -1.3821069
• Log P: 1.0140474
• 摩尔折射率: 87.3038 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4